Add Comprehensive JK Build+Screening Testing

[davpoolechem]

Description

This PR is designed to enable testing of a wide variety of combinations of SCF_TYPE, SCF_SUBTYPE, and SCREENING keywords available in Psi4. Of the currently-available JK tests, scf5 covers a wide variety of build methods, but only at a single screening type per method (density or csam, depending on the method). Meanwhile, test_erisieve.py, after the updates introduced in #2973, tests a wide variety of screening types, but with limited testing in conjunction with different JK builds (the only tests that don't use the Python interface of TwoBodyAOInt directly, use SCF_TYPE=DIRECT or DF as the JK method for screening comparisons). This leaves a lot of untested JK build+screening combos, which may be potentially broken and uncaught by the CI as a result. As a matter of fact, such cases actually do exist in the code currently (e.g., CompositeJK methods + no screening).

This PR adds a new pytest module, test_comprehensive_jk_screening.py. It is effectively an expanded version of the scf5 test module, testing one of the scf5 systems (singlet oxygen) with the same basis set, but also including different screening methods and algorithmic subtypes available in Psi4. Screening is assumed to have an insignificant impact on energy within the tolerance used, so all screening types for a given method use the same reference energy. Some combinations of method and screening type throw an exception by design; this is accounted for in the test by testing that such combinations do indeed throw an exception as expected. Other combinations of method and algorithm are broken at the moment and error out; these are simply skipped for now. They are all logged in the same spot, and can and will be addressed in future PRs.

User API & Changelog headlines

• N/A

Dev notes & details

• Adds a new pytest module to Psi4, test_comprehensive_jk_screening.py , to test different combinations of JK build algorithms and ERI screening methods.

Questions

• Would the test in test_comprehensive_jk_screening.py be better placed in test_erisieve.py? I placed the test in the former because I considered it large enough to warrant not having the quick pytest mark, but I'm ambivalent about where the test goes between those two test modules.

Checklist

• Tests added for any new features
• All or relevant fraction of full tests run

Status

• Ready for review
• Ready for merge

[loriab]

lgtm, thanks!

[loriab]

fwiw, the #TEST don't do anything in tests/pytests/

[davpoolechem]

Ah, good to know. I will probably remove it, then.